期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 191, 期 -, 页码 521-531出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2017.10.053
关键词
6-Methyl-3,5-dinitro-2-(phenyldiazenyl)pyridine; Azo-bond conformation; Temperature dependence of IR and Raman spectra; Characteristic normal modes of the azo-bond; OFT quantum chemical calculations; Theoretical and experimental energy levels of the studied complex
类别
资金
- Polish National Centre of Science [2014/15/B/ST5/04730]
The crystal and molecular structures of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine have been determined by X-ray diffraction and quantum chemical DFT calculations. The crystal is monoclinic, space group Cc (No. 9) with Z = 4 with the unit cell parameters: a = 12.083(7), b = 12.881(6), c = 8.134(3) angstrom and beta = 97.09(5)degrees. The azo-bridge appears in the trans conformation in which C2-N2-N2'-C1, torsion angle takes a value -178.6(3)degrees, whereas the dihedral angle between the planes of the phenyl and pyridine rings is 3.5(2)degrees. The IR and Raman spectra measured in the temperature range 80-350 IC and quantum chemical calculations with the use of B3LYP/6-311G(2d,2p) approach confirmed the trans configuration of the azo-bridge as the most stable energetically and allowed determination of the energy other virtual structures. The observed effects were used in the discussion of vibrational dynamics of the studied compound. The energy gap between cis and trans conformers equals to 1.054 eV (0.03873 Hartree). The electron absorption and emission spectra have been measured and analyzed on the basis of OFT calculations. The life time of the excited state is 12 mu s and the Stokes shift is close to 5470 cm(-1). (C) 2017 Elsevier B.V. All rights reserved.
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